Cypermethrin_CONF360_water

Title:	Cypermethrin_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456960
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF360_water
Cl	-0.397256	-6.327197	2.290712
Cl	-2.487566	-5.526930	4.109518
O	0.365893	-0.448763	0.100059
O	1.182559	-2.426417	-0.533737
O	1.604062	4.522366	-2.339975
N	3.514563	-0.653488	1.318456
C	-1.887924	-3.195328	-0.520724
C	-1.185949	-3.749407	0.682403
C	-1.045818	-2.275760	0.343971
C	-1.400745	-3.633436	-1.879241
C	-3.376520	-2.950673	-0.479509
C	-1.894288	-4.114595	1.914187
C	0.269886	-1.777924	-0.083458
C	-1.623963	-5.177280	2.661525
C	1.598119	0.158908	-0.269775
C	1.442529	1.651557	-0.145157
C	2.668096	-0.316004	0.616018
C	1.548092	2.431523	-1.285934
C	1.188443	2.238342	1.089622
C	1.419079	3.810390	-1.188194
C	1.057663	3.615037	1.170095
C	1.178788	4.411116	0.039569
C	0.870850	5.657712	-2.584745
C	-0.481491	5.747203	-2.280046
C	1.527620	6.702196	-3.218821
C	-1.170708	6.906888	-2.604668
C	0.821725	7.850367	-3.548550
C	-0.526535	7.961367	-3.238045
H	-0.311401	-4.347170	0.452833
H	-1.611263	-1.582769	0.956181
H	-0.358133	-3.941938	-1.885903
H	-1.525710	-2.834215	-2.611326
H	-1.993130	-4.485136	-2.216619
H	-3.917601	-3.879623	-0.667251
H	-3.660414	-2.239452	-1.256400
H	-3.719058	-2.547787	0.472429
H	-2.692190	-3.465917	2.255477
H	1.871761	-0.104226	-1.295314
H	1.739024	1.974755	-2.249545
H	1.103547	1.633368	1.983735
H	0.869691	4.082493	2.127175
H	1.092422	5.486440	0.125964
H	-0.999351	4.926968	-1.799609
H	2.580009	6.613597	-3.456381
H	-2.223255	6.979476	-2.364614
H	1.334613	8.663493	-4.044912
H	-1.072126	8.860720	-3.489956

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.721808
Cl2	C14	1.721845
O3	C13	1.345201
O3	C15	1.422822
O4	C13	1.206759
O5	C20	1.366648
O5	C23	1.373507
N6	C17	1.150574
C7	C11	1.509130
C7	C8	1.499095
C7	C10	1.508261
C7	C9	1.517381
C8	H29	1.083908
C8	C12	1.467105
C8	C9	1.518489
C9	H30	1.083866
C9	C13	1.470243
C10	H31	1.087317
C10	H33	1.090934
C10	H32	1.091017
C11	H35	1.090867
C11	H36	1.088961
C11	H34	1.091313
C12	C14	1.326985
C12	H37	1.083471
C15	H38	1.093549
C15	C16	1.505901
C15	C17	1.467999
C16	C18	1.385952
C16	C19	1.390523
C18	C20	1.388334
C18	H39	1.083346
C19	H40	1.082885
C19	C21	1.385232
C20	C22	1.387809
C21	H41	1.081596
C21	C22	1.387985
C22	H42	1.082241
C23	C25	1.387208
C23	C24	1.389128
C24	H43	1.082490
C24	C26	1.387541
C25	H44	1.082500
C25	C27	1.387554
C26	C28	1.388543
C26	H45	1.082012
C27	H46	1.081944
C27	C28	1.387998
C28	H47	1.081649

Solvation input


CPCM Dielectric	-0.03987332Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67403495	Eh
Nuclear Repulsion	2608.17259632	Eh
Electronic Energy	-4658.84663127	Eh
One Electron Energy	-7991.70441108	Eh
Two Electron Energy	3332.85777981	Eh
Potential Energy	-4095.13497143	Eh
Kinetic Energy	2044.46093648	Eh
Virial Ratio	2.00303899
Dispersion correction	-0.021920527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.56582	5.66797	-2.89786
y	34.47660	-32.12309	2.35351
z	-26.56202	25.30093	-1.26108
μ [Debye]			10.01576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67403495	Eh
Final Single Point Energy	-2050.69595547
CPCM Dielectric	-0.03987332	Eh
Nuclear Repulsion	2608.17259632	Eh
Dispersion correction	-0.021920527	Eh

Report data

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